[x] Expand the Xenon hack so that Cfour can run and harvest gradient jobs when molecule has ghost atoms.
[x] Allow geometry__autosym keyword for NWChem. NWChem has a loose symmetrizer that can change the working geometry slightly more than QCEngine expects. Now that can be dialed back.
[x] Test gradients with ghosts for Cfour (newly works), NWChem (newly matches), GAMESS (already skipped even for energies), and Psi4 (already worked).
Merging #364 (d738623) into master (d738623) will not change coverage.
The diff coverage is n/a.
:exclamation: Current head d738623 differs from pull request most recent head f9854b2. Consider uploading reports for the commit f9854b2 to get more accurate results
Description
Changelog description
geometry__autosym
keyword for NWChem. NWChem has a loose symmetrizer that can change the working geometry slightly more than QCEngine expects. Now that can be dialed back.Status